ethyl 2-[[4-[2-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)-methylamino]ethoxy]phenyl]methyl]butanoate

C25H30ClN5O3 — CID 142692701

IUPACethyl 2-[[4-[2-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)-methylamino]ethoxy]phenyl]methyl]butanoate
SMILESCCOC(=O)C(CC)Cc1ccc(OCCN(C)c2nc(Cl)nc(Nc3ccccc3)n2)cc1
InChIInChI=1S/C25H30ClN5O3/c1-4-19(22(32)33-5-2)17-18-11-13-21(14-12-18)34-16-15-31(3)25-29-23(26)28-24(30-25)27-20-9-7-6-8-10-20/h6-14,19H,4-5,15-17H2,1-3H3,(H,27,28,29,30)
InChIKeyNHXAZFFCZQJDJR-UHFFFAOYSA-N
MW484.00 g/mol
LogP4.92
Rot. Bonds12

About ethyl 2-[[4-[2-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)-methylamino]ethoxy]phenyl]methyl]butanoate

ethyl 2-[[4-[2-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)-methylamino]ethoxy]phenyl]methyl]butanoate (PubChem CID 142692701) has the molecular formula C25H30ClN5O3 and a molecular weight of 484.00 g/mol. Its IUPAC name is ethyl 2-[[4-[2-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)-methylamino]ethoxy]phenyl]methyl]butanoate.

Molecular Properties

Compound Nameethyl 2-[[4-[2-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)-methylamino]ethoxy]phenyl]methyl]butanoate
PubChem CID142692701
Molecular FormulaC25H30ClN5O3
Molecular Weight484.00 g/mol
Exact Mass483.20
IUPAC Nameethyl 2-[[4-[2-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)-methylamino]ethoxy]phenyl]methyl]butanoate
SMILESCCOC(=O)C(CC)Cc1ccc(OCCN(C)c2nc(Cl)nc(Nc3ccccc3)n2)cc1
InChIInChI=1S/C25H30ClN5O3/c1-4-19(22(32)33-5-2)17-18-11-13-21(14-12-18)34-16-15-31(3)25-29-23(26)28-24(30-25)27-20-9-7-6-8-10-20/h6-14,19H,4-5,15-17H2,1-3H3,(H,27,28,29,30)
InChIKeyNHXAZFFCZQJDJR-UHFFFAOYSA-N
XLogP4.92
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.00
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[4-[2-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)-methylamino]ethoxy]phenyl]methyl]butanoate with MolForge

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Related Compounds

ethyl 3-[4-[2-[[4-chloro-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoate
CID 142692680
ethyl 3-[4-[2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-methylamino]ethoxy]phenyl]-2-ethoxypropanoate
CID 142692733
2-ethoxy-3-[4-[2-[[4-(4-ethylpiperazin-1-yl)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid
CID 25177582
2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-(4-methylpiperidin-1-yl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid
CID 142692722
diethyl 2-[[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]methyl]butanedioate
CID 10049617
ethyl 2-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-3-oxohexanoate
CID 11315503
2-[[4-[2-[(6-anilino-4-methyl-1-piperidin-1-yl-2H-1,3,5-triazin-2-yl)-methylamino]ethoxy]phenyl]methyl]butanoic acid
CID 142692691
methyl 2-methoxy-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoate
CID 18794800
ethyl 2-[[4-(2-aminoethoxy)phenyl]methyl]pentanoate
CID 18625895
3-[4-[2-[[4-(dimethylamino)-6-(3-ethoxyphenyl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 142692761
ethyl (2S)-2-[(4-fluorophenyl)methyl]butanoate
CID 155002155
6-chloro-4-N-(4-ethylphenyl)-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 62868831

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[2-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)-methylamino]ethoxy]phenyl]methyl]butanoate?
The IUPAC name of ethyl 2-[[4-[2-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)-methylamino]ethoxy]phenyl]methyl]butanoate (CID 142692701) is ethyl 2-[[4-[2-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)-methylamino]ethoxy]phenyl]methyl]butanoate.
What is the SMILES notation for ethyl 2-[[4-[2-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)-methylamino]ethoxy]phenyl]methyl]butanoate?
The canonical SMILES for ethyl 2-[[4-[2-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)-methylamino]ethoxy]phenyl]methyl]butanoate is CCOC(=O)C(CC)Cc1ccc(OCCN(C)c2nc(Cl)nc(Nc3ccccc3)n2)cc1.
What is the InChIKey of ethyl 2-[[4-[2-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)-methylamino]ethoxy]phenyl]methyl]butanoate?
The InChIKey is NHXAZFFCZQJDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O3/c1-4-19(22(32)33-5-2)17-18-11-13-21(14-12-18)34-16-15-31(3)25-29-23(26)28-24(30-25)27-20-9-7-6-8-10-20/h6-14,19H,4-5,15-17H2,1-3H3,(H,27,28,29,30).
What are the key properties of ethyl 2-[[4-[2-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)-methylamino]ethoxy]phenyl]methyl]butanoate?
ethyl 2-[[4-[2-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)-methylamino]ethoxy]phenyl]methyl]butanoate has a molecular weight of 484.00 g/mol, XLogP of 4.92, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[2-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)-methylamino]ethoxy]phenyl]methyl]butanoate is sourced from PubChem (CID 142692701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).